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Compound Detail

CHEMBL5200160

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c1ccc(COc2ccc(Nc3ncnc4[nH]ccc34)cc2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5200160
Phase Preclinical
Structure Type MOL
InChI Key GSVSRJBZRJBGOQ-UHFFFAOYSA-N
5
Targets
8
Activities
2
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

316.4
MW (Da)
4.28
ALogP
4
HBA
2
HBD
62.8
PSA (Ų)
0.58
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H16N4O
MW 316.36
Aromatic Rings 4
Heavy Atoms 24
NP-Likeness -0.99

Activity Summary

IC50 5 meas. best 6.12
Kd 3 meas. best 7.06

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Epidermal growth factor receptor
CHEMBL203
 Kd 7.06 6.615 87.0 2
Tau-tubulin kinase 1
CHEMBL1926492
 IC50 6.12 6.12 750.0 1
Tau-tubulin kinase 2
CHEMBL3337327
 IC50 5.92 5.92 1210.0 1
Aurora kinase B
CHEMBL2185
 Kd 5.01 5.01 9800.0 1
A549
CHEMBL392
 IC50 4.71 4.71 19400.0 1
Epidermal growth factor receptor
CHEMBL203
 IC50 4.34 4.335 45550.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Epidermal growth factor receptor Kd = 87.0 nM 7.06 Binding affinity to wild type human EGFR partial length (R669 to V1011 residues)... 38199330
Epidermal growth factor receptor Kd = 680.0 nM 6.17 Binding affinity to human partial length EGFR (R669 to V1011 residues) L858R mut... 38199330
Tau-tubulin kinase 1 IC50 = 750.0 nM 6.12 Inhibition of recombinant human TTBK1 using RICDLHDDEEDEAMSITA as substrate incu... 34978799
Tau-tubulin kinase 2 IC50 = 1210.0 nM 5.92 Inhibition of recombinant human TTBK2 using RICDLHDDEEDEAMSITA as substrate incu... 34978799
Aurora kinase B Kd = 9800.0 nM 5.01 Binding affinity to human partial length AURKB (D25 to A303 residues) expressed ... 38199330
A549 IC50 = 19400.0 nM 4.71 Anticancer activity against human A549 cells harboring KRAS mutant assessed as i... 38199330
Epidermal growth factor receptor IC50 = 45550.0 nM 4.34 Inhibition of EGFR (unknown origin) expressed in mouse BaF3 cells assessed as re... 38199330
Epidermal growth factor receptor IC50 = 46960.0 nM 4.33 Inhibition of EGFR L858R mutant (unknown origin) expressed in mouse BaF3 cells a... 38199330

Literature References

PubMed DOI Target Context # Activities
38199330 10.1016/j.bmcl.2024.129612 Epidermal growth factor receptor 4
34978799 10.1021/acs.jmedchem.1c01942 Tau-tubulin kinase 1 1
34978799 10.1021/acs.jmedchem.1c01942 Tau-tubulin kinase 2 1
34978799 10.1021/acs.jmedchem.1c01942 Unchecked 1
34978799 10.1021/acs.jmedchem.1c01942 ADMET 1
38199330 10.1016/j.bmcl.2024.129612 Aurora kinase B 1
38199330 10.1016/j.bmcl.2024.129612 NCI-H1975 1
38199330 10.1016/j.bmcl.2024.129612 A549 1
38199330 10.1016/j.bmcl.2024.129612 Unchecked 1

Data from ChEMBL 36 via Core Engine